2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid

C21H27F3N4O5 — CID 146061023

IUPAC2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)Nc1ccc(N2CCN(CCC#N)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O3.C2HF3O2/c1-2-3-5-18(24)21-15-6-7-17(16(14-15)19(25)26)23-12-10-22(11-13-23)9-4-8-20;3-2(4,5)1(6)7/h6-7,14H,2-5,9-13H2,1H3,(H,21,24)(H,25,26);(H,6,7)
InChIKeyVILQHCAJGLONBC-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.18
Rot. Bonds8

About 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid

2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146061023) has the molecular formula C21H27F3N4O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146061023
Molecular FormulaC21H27F3N4O5
Molecular Weight472.46 g/mol
Exact Mass472.19
IUPAC Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)Nc1ccc(N2CCN(CCC#N)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O3.C2HF3O2/c1-2-3-5-18(24)21-15-6-7-17(16(14-15)19(25)26)23-12-10-22(11-13-23)9-4-8-20;3-2(4,5)1(6)7/h6-7,14H,2-5,9-13H2,1H3,(H,21,24)(H,25,26);(H,6,7)
InChIKeyVILQHCAJGLONBC-UHFFFAOYSA-N
XLogP3.18
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061013
5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061015
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46363195
2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid
CID 50807118
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060685
5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060722
5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061009
2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid
CID 50807082
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46291694
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 46291702
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177
N-(3-methoxypropyl)-5-(pentanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5149607

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146061023) is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCCCC(=O)Nc1ccc(N2CCN(CCC#N)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VILQHCAJGLONBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.C2HF3O2/c1-2-3-5-18(24)21-15-6-7-17(16(14-15)19(25)26)23-12-10-22(11-13-23)9-4-8-20;3-2(4,5)1(6)7/h6-7,14H,2-5,9-13H2,1H3,(H,21,24)(H,25,26);(H,6,7).
What are the key properties of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 472.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).